# -*- coding: utf-8 -*-
"""
Created on Mon Apr 23 20:07:08 2018

@author: Shen Zhen-Xiong
"""

basis_dic={ 'basis_lda minimal':
               {'H':'H_lda_5.0au_50Ry_2s1p',
                'Li':'Li_lda_8.0au_50Ry_2s2p1d',
                'Be':'Be_lda_8.0au_50Ry_2s2p1d',
                'B':'B_lda_7.0au_50Ry_2s2p1d',
                'C':'C_pz-vbc_6.0au_50Ry_2s2d1p',
                'N':'N_lda_5.0au_50Ry_2s2p1d',
                'O':'O_lda_5.0au_50Ry_2s2p1d',
                'F':'F_lda_5.0au_50Ry_2s2p1d',
                'Na':'Na_lda_9.0au_50Ry_2s2p1d',
                'Mg':'Mg_lda_8.0au_50Ry_2s2p1d',
                'Al':'Al_pz-vbc_9.0au_50Ry_2s2d1p',
                'Si':'Si_lda_8.0au_50Ry_2s2p1d',
                'P':'P_lda_7.0au_50Ry_2s2p1d',
                'S':'S_lda_6.0au_50Ry_2s2p1d',
                'Cl':'Cl_pz-bhs_6.0au_50Ry_2s2d1p',
                'K':'K_lda_10.0au_50Ry_2s2p1d',
                'Ca':'Ca_pz-n-vbc_10.0au_50Ry_2s2p1d',
                'Ti':'Ti_lda_8.0au_100Ry_2s2p2d',
                'Mn':'Mn_lda_7.0au_100Ry_2s2p2d',
                'Fe':'Fe_lda_7.0au_100Ry_2s2p2d',
                'Cu':'Cu_lda_6.0au_100Ry_2s2p2d',
                'Zn':'Zn_lda_6.0au_120Ry_2s2p2d',
                'Ga':'Ga_lda_7.0au_100Ry_2s2p2d',
                'Ge':'Ge_pz-bhs_8.0au_50Ry_2s2d1p',
                'As':'As_pz-bhs_7.0au_50Ry_2s2p1d',
                'Se':'Se_pz-bhs_7.0au_50Ry_2s2p1d',
                'Br':'Br_lda_6.0au_50Ry_2s2p1d',
                'In':'In_pz-bhs_8.0au_50Ry_2s2p1d',
                'Sn':'Sn_pz-bhs_8.0au_16Ry_2s2p1d',
                'I':'I_lda_6.0au_50Ry_2s2p2d'
               },
           #
           'basis_lda medium':
               {'H':'H_lda_6.0au_50Ry_2s1p',
                'Li':'Li_lda_10.0au_50Ry_2s2p1d',
                'Be':'Be_lda_9.0au_50Ry_2s2p1d',
                'B':'B_lda_8.0au_50Ry_2s2p1d',
                'C':'C_pz-vbc_7.0au_50Ry_2s2d1p',
                'N':'N_lda_6.0au_50Ry_2s2p1d',
                'O':'O_lda_6.0au_50Ry_2s2p1d',
                'F':'F_lda_6.0au_50Ry_2s2p1d',
                'Na':'Na_lda_10.0au_50Ry_2s2p1d',
                'Mg':'Mg_lda_10.0au_50Ry_2s2p1d',
                'Al':'Al_pz-vbc_10.0au_50Ry_2s2d1p',
                'Si':'Si_lda_9.0au_50Ry_2s2p1d',
                'P':'P_lda_8.0au_50Ry_2s2p1d',
                'S':'S_lda_7.0au_50Ry_2s2p1d',
                'Cl':'Cl_pz-bhs_7.0au_50Ry_2s2d1p',
                'K':'K_lda_11.0au_50Ry_2s2p1d',
                'Ca':'Ca_pz-n-vbc_11.0au_50Ry_2s2p1d',
                'Ti':'Ti_lda_10.0au_100Ry_2s2p2d',
                'Mn':'Mn_lda_9.0au_100Ry_2s2p2d',
                'Fe':'Fe_lda_8.0au_100Ry_2s2p2d',
                'Cu':'Cu_lda_7.0au_100Ry_2s2p2d',
                'Zn':'Zn_lda_8.0au_120Ry_2s2p2d',
                'Ga':'Ga_lda_8.0au_100Ry_2s2p2d',
                'Ge':'Ge_pz-bhs_9.0au_50Ry_2s2d1p',
                'As':'As_pz-bhs_8.0au_50Ry_2s2p1d',
                'Se':'Se_pz-bhs_8.0au_50Ry_2s2p1d',
                'Br':'Br_lda_7.0au_50Ry_2s2p1d',
                'In':'In_pz-bhs_10.0au_50Ry_2s2p1d',
                'Sn':'Sn_pz-bhs_9.0au_16Ry_2s2p1d',
                'I':'I_lda_7.0au_50Ry_2s2p2d'
                },
           #
           'basis_lda accurate':
               {'H':'H_lda_8.0au_50Ry_2s1p',
                'Li':'Li_lda_12.0au_50Ry_2s2p1d',
                'Be':'Be_lda_10.0au_50Ry_2s2p1d',
                'B':'B_lda_9.0au_50Ry_2s2p1d',
                'C':'C_pz-vbc_8.0au_50Ry_2s2d1p',
                'N':'N_lda_7.0au_50Ry_2s2p1d',
                'O':'O_lda_7.0au_50Ry_2s2p1d',
                'F':'F_lda_7.0au_50Ry_2s2p1d',
                'Na':'Na_lda_12.0au_50Ry_2s2p1d',
                'Mg':'Mg_lda_12.0au_50Ry_2s2p1d',
                'Al':'Al_pz-vbc_11.0au_50Ry_2s2d1p',
                'Si':'Si_lda_10.0au_50Ry_2s2p1d',
                'P':'P_lda_9.0au_50Ry_2s2p1d',
                'S':'S_lda_8.0au_50Ry_2s2p1d',
                'Cl':'Cl_pz-bhs_8.0au_50Ry_2s2d1p',
                'K':'K_lda_12.0au_50Ry_2s2p1d',
                'Ca':'Ca_pz-n-vbc_12.0au_50Ry_2s2p1d',
                'Ti':'Ti_lda_11.0au_100Ry_2s2p2d',
                'Mn':'Mn_lda_10.0au_100Ry_2s2p2d',
                'Fe':'Fe_lda_9.0au_100Ry_2s2p2d',
                'Cu':'Cu_lda_8.0au_100Ry_2s2p2d',
                'Zn':'Zn_lda_9.0au_120Ry_2s2p2d',
                'Ga':'Ga_lda_9.0au_100Ry_2s2p2d',
                'Ge':'Ge_pz-bhs_10.0au_50Ry_2s2d1p',
                'As':'As_pz-bhs_9.0au_50Ry_2s2p1d',
                'Se':'Se_pz-bhs_9.0au_50Ry_2s2p1d',
                'Br':'Br_lda_8.0au_50Ry_2s2p1d',
                'In':'In_pz-bhs_11.0au_50Ry_2s2p1d',
                'Sn':'Sn_pz-bhs_10.0au_16Ry_2s2p1d',
                'I':'I_lda_8.0au_50Ry_2s2p2d'
                }
          ,

          'basis_pbe minimal':
               {'H':'H_pbe_5.0au_50Ry_2s1p',
                'Li':'Li_pbe_8.0au_50Ry_2s2p1d',
                'Be':'Be_pbe_8.0au_50Ry_2s2p1d',
                'B':'B_pbe_7.0au_50Ry_2s2p1d',
                'C':'C_pbe_6.0au_50Ry_2s2d1p',
                'N':'N_pbe_5.0au_50Ry_2s2p1d',
                'O':'O_pbe_5.0au_50Ry_2s2p1d',
                'F':'F_pbe_5.0au_50Ry_2s2p1d',
                'Na':'Na_pbe_9.0au_50Ry_2s2p1d',
                'Mg':'Mg_pbe_8.0au_50Ry_2s2p1d',
                'Al':'Al_pbe_9.0au_50Ry_2s2d1p',
                'Si':'Si_pbe_8.0au_50Ry_2s2p1d',
                'P':'P_pbe_7.0au_50Ry_2s2p1d',
                'S':'S_pbe_6.0au_50Ry_2s2p1d',
                'Cl':'Cl_pbe_6.0au_50Ry_2s2d1p',
                'K':'K_pbe_10.0au_50Ry_2s2p1d',
                'Ti':'Ti_pbe_8.0au_100Ry_2s2p2d',
                'Mn':'Mn_pbe_7.0au_100Ry_2s2p2d',
                'Fe':'Fe_pbe_7.0au_100Ry_2s2p2d',
                'Cu':'Cu_pbe_6.0au_100Ry_2s2p2d',
                'Zn':'Zn_pbe_6.0au_120Ry_2s2p2d',
                'Ga':'Ga_pbe_7.0au_100Ry_2s2p2d',
                'Br':'Br_pbe_6.0au_50Ry_2s2p1d',
                'I':'I_pbe_6.0au_50Ry_2s2p2d'
                },
           #
           'basis_pbe medium':
               {'H':'H_pbe_6.0au_50Ry_2s1p',
                'Li':'Li_pbe_10.0au_50Ry_2s2p1d',
                'Be':'Be_pbe_9.0au_50Ry_2s2p1d',
                'B':'B_pbe_8.0au_50Ry_2s2p1d',
                'C':'C_pbe_7.0au_50Ry_2s2d1p',
                'N':'N_pbe_6.0au_50Ry_2s2p1d',
                'O':'O_6.0au_50Ry_2s2p1d',
                'F':'F_pbe_6.0au_50Ry_2s2p1d',
                'Na':'Na_pbe_10.0au_50Ry_2s2p1d',
                'Mg':'Mg_pbe_10.0au_50Ry_2s2p1d',
                'Al':'Al_pbe_10.0au_50Ry_2s2d1p',
                'Si':'Si_pbe_9.0au_50Ry_2s2p1d',
                'P':'P_8.0au_50Ry_2s2p1d',
                'S':'S_pbe_7.0au_50Ry_2s2p1d',
                'Cl':'Cl_pbe_7.0au_50Ry_2s2d1p',
                'K':'K_pbe_11.0au_50Ry_2s2p1d',
                'Ti':'Ti_pbe_10.0au_100Ry_2s2p2d',
                'Mn':'Mn_pbe_9.0au_100Ry_2s2p2d',
                'Fe':'Fe_pbe_8.0au_100Ry_2s2p2d',
                'Cu':'Cu_pbe_7.0au_100Ry_2s2p2d',
                'Zn':'Zn_pbe_8.0au_120Ry_2s2p2d',
                'Ga':'Ga_pbe_8.0au_100Ry_2s2p2d',
                'Br':'Br_pbe_7.0au_50Ry_2s2p1d',
                'I':'I_pbe_7.0au_50Ry_2s2p2d'
                },
           #
           'basis_pbe accurate':
               {'H':'H_pbe_8.0au_50Ry_2s1p',
                'Li':'Li_pbe_12.0au_50Ry_2s2p1d',
                'Be':'Be_pbe_10.0au_50Ry_2s2p1d',
                'B':'B_pbe_9.0au_50Ry_2s2p1d',
                'C':'C_pbe_8.0au_50Ry_2s2d1p',
                'N':'N_pbe_7.0au_50Ry_2s2p1d',
                'O':'O_pbe_7.0au_50Ry_2s2p1d',
                'F':'F_pbe_7.0au_50Ry_2s2p1d',
                'Na':'Na_pbe_12.0au_50Ry_2s2p1d',
                'Mg':'Mg_pbe_12.0au_50Ry_2s2p1d',
                'Al':'Al_pbe_11.0au_50Ry_2s2d1p',
                'Si':'Si_pbe_10.0au_50Ry_2s2p1d',
                'P':'P_pbe_9.0au_50Ry_2s2p1d',
                'S':'S_pbe_8.0au_50Ry_2s2p1d',
                'Cl':'Cl_pbe_8.0au_50Ry_2s2d1p',
                'K':'K_pbe_12.0au_50Ry_2s2p1d',
                'Ti':'Ti_pbe_11.0au_100Ry_2s2p2d',
                'Mn':'Mn_pbe_10.0au_100Ry_2s2p2d',
                'Fe':'Fe_pbe_9.0au_100Ry_2s2p2d',
                'Cu':'Cu_pbe_8.0au_100Ry_2s2p2d',
                'Zn':'Zn_pbe_9.0au_120Ry_2s2p2d',
                'Ga':'Ga_pbe_9.0au_100Ry_2s2p2d',
                'Br':'Br_pbe_8.0au_50Ry_2s2p1d',
                'I':'I_pbe_8.0au_50Ry_2s2p2d'
                }
            ,

            'basis_pbe_sg15 accurate':
              {'Ag':'Ag_gga_9au_100Ry_4s2p2d1f.orb',
               'Al':'Al_gga_9au_100Ry_4s4p1d.orb',
               'Ar':'Ar_gga_7au_100Ry_2s2p1d.orb',
               'As':'As_gga_8au_100Ry_2s2p1d.orb',
               'Au':'Au_gga_9au_100Ry_4s2p2d1f.orb',
               'B':'B_gga_8au_100Ry_2s2p1d.orb',
               'Ba':'Ba_gga_11au_100Ry_4s2p2d.orb',
               'Be':'Be_gga_8au_100Ry_4s1p.orb',
               'Bi':'Bi_gga_9au_100Ry_2s2p2d.orb',
               'Br':'Br_gga_8au_100Ry_2s2p1d.orb',
               'C':'C_gga_8au_100Ry_2s2p1d.orb',
               'Ca':'Ca_gga_9au_100Ry_4s2p1d.orb',
               'Cd':'Cd_gga_9au_100Ry_4s2p2d1f.orb',
               'Cl':'Cl_gga_8au_100Ry_2s2p1d.orb',
               'Co':'Co_gga_9au_100Ry_4s2p2d1f.orb',
               'Cr':'Cr_gga_9au_100Ry_4s2p2d1f.orb',
               'Cs':'Cs_gga_11au_100Ry_4s2p1d.orb',
               'Cu':'Cu_gga_9au_100Ry_4s2p2d1f.orb',
               'F':'F_gga_7au_100Ry_2s2p1d.orb',
               'Fe':'Fe_gga_9au_100Ry_4s2p2d1f.orb',
               'Ga':'Ga_gga_9au_100Ry_2s2p2d.orb',
               'Ge':'Ge_gga_8au_100Ry_2s2p2d.orb',
               'H':'H_gga_8au_100Ry_2s1p.orb',
               'He':'He_gga_6au_100Ry_2s1p.orb',
               'Hf':'Hf_gga_10au_100Ry_4s2p2d2f.orb',
               'Hg':'Hg_gga_9au_100Ry_4s2p2d1f.orb',
               'I':'I_gga_8au_100Ry_2s2p2d.orb',
               'In':'In_gga_9au_100Ry_2s2p2d.orb',
               'Ir':'Ir_gga_9au_100Ry_4s2p2d1f.orb',
               'K':'K_gga_9au_100Ry_4s2p1d.orb',
               'Kr':'Kr_gga_7au_100Ry_2s2p1d.orb',
               'Li':'Li_gga_9au_100Ry_4s1p.orb',
               'Mg':'Mg_gga_9au_100Ry_4s2p1d.orb',
               'Mn':'Mn_gga_9au_100Ry_4s2p2d1f.orb',
               'Mo':'Mo_gga_9au_100Ry_4s2p2d1f.orb',
               'N':'N_gga_8au_100Ry_2s2p1d.orb',
               'Na':'Na_gga_9au_100Ry_4s2p1d.orb',
               'Nb':'Nb_gga_9au_100Ry_4s2p2d1f.orb',
               'Ne':'Ne_gga_6au_100Ry_2s2p1d.orb',
               'Ni':'Ni_gga_9au_100Ry_4s2p2d1f.orb',
               'O':'O_gga_7au_100Ry_2s2p1d.orb',
               'Os':'Os_gga_9au_100Ry_4s2p2d1f.orb',
               'P':'P_gga_8au_100Ry_2s2p1d.orb',
               'Pb':'Pb_gga_9au_100Ry_2s2p2d.orb',
               'Pd':'Pd_gga_9au_100Ry_4s2p2d1f.orb',
               'Pt':'Pt_gga_9au_100Ry_4s2p2d1f.orb',
               'Rb':'Rb_gga_10au_100Ry_4s2p1d.orb',
               'Re':'Re_gga_10au_100Ry_4s2p2d1f.orb',
               'Rh':'Rh_gga_9au_100Ry_4s2p2d1f.orb',
               'Ru':'Ru_gga_9au_100Ry_4s2p2d1f.orb',
               'S':'S_gga_8au_100Ry_2s2p1d.orb',
               'Sb':'Sb_gga_9au_100Ry_2s2p2d.orb',
               'Sc':'Sc_gga_9au_100Ry_4s2p2d1f.orb',
               'Se':'Se_gga_8au_100Ry_2s2p1d.orb',
               'Si':'Si_gga_8au_100Ry_2s2p1d.orb',
               'Sn':'Sn_gga_9au_100Ry_2s2p2d.orb',
               'Sr':'Sr_gga_10au_100Ry_4s2p1d.orb',
               'Ta':'Ta_gga_10au_100Ry_4s2p2d2f.orb',
               'Tc':'Tc_gga_9au_100Ry_4s2p2d1f.orb',
               'Te':'Te_gga_9au_100Ry_2s2p2d.orb',
               'Ti':'Ti_gga_9au_100Ry_4s2p2d1f.orb',
               'Tl':'Tl_gga_9au_100Ry_2s2p2d.orb',
               'V':'V_gga_9au_100Ry_4s2p2d1f.orb',
               'W':'W_gga_10au_100Ry_4s2p2d2f.orb',
               'Xe':'Xe_gga_7au_100Ry_2s2p2d.orb',
               'Y':'Y_gga_9au_100Ry_4s2p2d1f.orb',
               'Zn':'Zn_gga_9au_100Ry_4s2p2d1f.orb',
               'Zr':'Zr_gga_9au_100Ry_4s2p2d1f.orb'}
            }
